N-[(1-methylpyridin-1-ium-2-yl)methyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide iodide

C30H47IN2O2 — CID 10077213

IUPACN-[(1-methylpyridin-1-ium-2-yl)methyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide iodide
SMILESCCCCCCCCCCCCCCOc1cccc(CN(Cc2cccc[n+]2C)C(C)=O)c1.[I-]
InChIInChI=1S/C30H47N2O2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-17-23-34-30-21-18-19-28(24-30)25-32(27(2)33)26-29-20-15-16-22-31(29)3;/h15-16,18-22,24H,4-14,17,23,25-26H2,1-3H3;1H/q+1;/p-1
InChIKeyKZRLWMLJECAMGJ-UHFFFAOYSA-M
MW594.62 g/mol
LogP4.14
Rot. Bonds18

About N-[(1-methylpyridin-1-ium-2-yl)methyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide iodide

N-[(1-methylpyridin-1-ium-2-yl)methyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide iodide (PubChem CID 10077213) has the molecular formula C30H47IN2O2 and a molecular weight of 594.62 g/mol. Its IUPAC name is N-[(1-methylpyridin-1-ium-2-yl)methyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide iodide.

Molecular Properties

Compound NameN-[(1-methylpyridin-1-ium-2-yl)methyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide iodide
PubChem CID10077213
Molecular FormulaC30H47IN2O2
Molecular Weight594.62 g/mol
Exact Mass594.27
IUPAC NameN-[(1-methylpyridin-1-ium-2-yl)methyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide iodide
SMILESCCCCCCCCCCCCCCOc1cccc(CN(Cc2cccc[n+]2C)C(C)=O)c1.[I-]
InChIInChI=1S/C30H47N2O2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-17-23-34-30-21-18-19-28(24-30)25-32(27(2)33)26-29-20-15-16-22-31(29)3;/h15-16,18-22,24H,4-14,17,23,25-26H2,1-3H3;1H/q+1;/p-1
InChIKeyKZRLWMLJECAMGJ-UHFFFAOYSA-M
XLogP4.14
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.62
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-acetyl-2-(4-hexadecoxy-2-methylphenoxy)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide
CID 19015761
N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-2-methylphenyl)acetamide iodide
CID 19015129
N-[(3-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19925049
2-(3-octoxyphenyl)acetic acid
CID 11975056
N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide iodide
CID 19016065
N-acetyl-4-dodecoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-2-methylbenzamide iodide
CID 19014954
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4-pentoxybenzamide
CID 38810181
4-(3-pentadecylphenoxy)butanamide
CID 22354511
1-(3-henicosoxyphenyl)ethanone
CID 23127401
2-(3-octoxyphenyl)ethanol
CID 141227544
1,3-dihexadecoxybenzene
CID 12686834
N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-hexadecoxy-2-methylphenyl)methyl]benzamide
CID 19015006

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyridin-1-ium-2-yl)methyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide iodide?
The IUPAC name of N-[(1-methylpyridin-1-ium-2-yl)methyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide iodide (CID 10077213) is N-[(1-methylpyridin-1-ium-2-yl)methyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide iodide.
What is the SMILES notation for N-[(1-methylpyridin-1-ium-2-yl)methyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide iodide?
The canonical SMILES for N-[(1-methylpyridin-1-ium-2-yl)methyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide iodide is CCCCCCCCCCCCCCOc1cccc(CN(Cc2cccc[n+]2C)C(C)=O)c1.[I-].
What is the InChIKey of N-[(1-methylpyridin-1-ium-2-yl)methyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide iodide?
The InChIKey is KZRLWMLJECAMGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H47N2O2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-17-23-34-30-21-18-19-28(24-30)25-32(27(2)33)26-29-20-15-16-22-31(29)3;/h15-16,18-22,24H,4-14,17,23,25-26H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N-[(1-methylpyridin-1-ium-2-yl)methyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide iodide?
N-[(1-methylpyridin-1-ium-2-yl)methyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide iodide has a molecular weight of 594.62 g/mol, XLogP of 4.14, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyridin-1-ium-2-yl)methyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide iodide is sourced from PubChem (CID 10077213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).